[gmx-users] Charges

Justin A. Lemkul jalemkul at vt.edu
Fri Feb 11 13:57:18 CET 2011

Tanos Franca wrote:
>     Dear gmx users,
>     Does someone know in which file GROMACS store the information on the 
> protein charge. I've seen that after running pdb2gmx or grompp the 
> system charge is shown in the screen but we would like to know if this 
> information is recorded in some file.

It's in your topology.  The "qtot" entry keeps a running total of the charge on 
the protein.  The last line in [atoms] indicates the overall net charge.


>     With my best regards,
>     Tanos C. C. Franca.
>     Coordinator of the Graduate Program in Chemistry.
>     Military Institute of Engineering
>     Rio de Janeiro - RJ
>     Brazil.


Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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